tert-butyl 1-[(2R,5R)-5-azido-2-ethylhexanoyl]piperidine-4-carboxylate

C18H32N4O3 — CID 170737723

IUPACtert-butyl 1-[(2R,5R)-5-azido-2-ethylhexanoyl]piperidine-4-carboxylate
SMILESCC[C@H](CC[C@@H](C)N=[N+]=[N-])C(=O)N1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H32N4O3/c1-6-14(8-7-13(2)20-21-19)16(23)22-11-9-15(10-12-22)17(24)25-18(3,4)5/h13-15H,6-12H2,1-5H3/t13-,14-/m1/s1
InChIKeyXGEFXXIUPBOJPR-ZIAGYGMSSA-N
MW352.48 g/mol
LogP4.07
Rot. Bonds7

About tert-butyl 1-[(2R,5R)-5-azido-2-ethylhexanoyl]piperidine-4-carboxylate

tert-butyl 1-[(2R,5R)-5-azido-2-ethylhexanoyl]piperidine-4-carboxylate (PubChem CID 170737723) has the molecular formula C18H32N4O3 and a molecular weight of 352.48 g/mol. Its IUPAC name is tert-butyl 1-[(2R,5R)-5-azido-2-ethylhexanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(2R,5R)-5-azido-2-ethylhexanoyl]piperidine-4-carboxylate
PubChem CID170737723
Molecular FormulaC18H32N4O3
Molecular Weight352.48 g/mol
Exact Mass352.25
IUPAC Nametert-butyl 1-[(2R,5R)-5-azido-2-ethylhexanoyl]piperidine-4-carboxylate
SMILESCC[C@H](CC[C@@H](C)N=[N+]=[N-])C(=O)N1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H32N4O3/c1-6-14(8-7-13(2)20-21-19)16(23)22-11-9-15(10-12-22)17(24)25-18(3,4)5/h13-15H,6-12H2,1-5H3/t13-,14-/m1/s1
InChIKeyXGEFXXIUPBOJPR-ZIAGYGMSSA-N
XLogP4.07
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[(2S)-2-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate
CID 59621009
tert-butyl 1-(2-chloroacetyl)piperidine-4-carboxylate
CID 90085069
ethyl 1-(2-ethylbutanoyl)piperidine-4-carboxylate
CID 4294885
ethyl 1-[(2R)-2-chloropropanoyl]piperidine-4-carboxylate
CID 7063284
2-ethyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 113003024
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-ethylbutan-1-one
CID 113005988
2-ethyl-1-(4-hydroxypiperidin-1-yl)hexan-1-one
CID 43417122
tert-butyl cyclopropanecarboxylate
CID 157212632
1-O-tert-butyl 4-O-[(1R)-1-chloroethyl] piperidine-1,4-dicarboxylate
CID 124708337
tert-butyl 3-(2-ethylbutanoylamino)pyrrolidine-1-carboxylate;ethane
CID 145162230
tert-butyl 1-prop-2-ynylpiperidine-4-carboxylate
CID 126454918
N,N-diethyl-1-(2-ethylbutanoyl)piperidine-4-carboxamide
CID 113005259

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(2R,5R)-5-azido-2-ethylhexanoyl]piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-[(2R,5R)-5-azido-2-ethylhexanoyl]piperidine-4-carboxylate (CID 170737723) is tert-butyl 1-[(2R,5R)-5-azido-2-ethylhexanoyl]piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[(2R,5R)-5-azido-2-ethylhexanoyl]piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-[(2R,5R)-5-azido-2-ethylhexanoyl]piperidine-4-carboxylate is CC[C@H](CC[C@@H](C)N=[N+]=[N-])C(=O)N1CCC(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 1-[(2R,5R)-5-azido-2-ethylhexanoyl]piperidine-4-carboxylate?
The InChIKey is XGEFXXIUPBOJPR-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H32N4O3/c1-6-14(8-7-13(2)20-21-19)16(23)22-11-9-15(10-12-22)17(24)25-18(3,4)5/h13-15H,6-12H2,1-5H3/t13-,14-/m1/s1.
What are the key properties of tert-butyl 1-[(2R,5R)-5-azido-2-ethylhexanoyl]piperidine-4-carboxylate?
tert-butyl 1-[(2R,5R)-5-azido-2-ethylhexanoyl]piperidine-4-carboxylate has a molecular weight of 352.48 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(2R,5R)-5-azido-2-ethylhexanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 170737723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).